BDBM13016 1,2,3,4-tetrahydroisoquinoline::CHEMBL14346::THIQ 6::tetrahydroisoquinoline

SMILES: C1Cc2ccccc2CN1

InChI Key: InChIKey=UWYZHKAOTLEWKK-UHFFFAOYSA-N

Data: 20 KI  1 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer. 28 PDB IDs contain this monomer as substructures. 28 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 13016   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adrenergic receptor alpha-2 (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibition of [3H]clonidine binding to the rat alpha-2-adrenoceptor				Bioorg Med Chem Lett 9: 481-6 (1999) BindingDB Entry DOI: 10.7270/Q26Q20F9
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description Inhibition of bovine PNMT by radiochemical assay				Bioorg Med Chem 16: 542-59 (2008) Article DOI: 10.1016/j.bmc.2007.08.066 BindingDB Entry DOI: 10.7270/Q24B312R
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.80E+3	-7.43	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Kansas					Assay Description Enzyme activity is determined by measuring the amount of 3H incorporated into the substrate during the reaction. AdoMet/[methyl-3H]AdoMet serves as a...				J Med Chem 49: 5424-33 (2006) Article DOI: 10.1021/jm060466d BindingDB Entry DOI: 10.7270/Q2DB802Q
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Binding affinity to human PNMT				Bioorg Med Chem 15: 1298-310 (2007) Article DOI: 10.1016/j.bmc.2006.11.010 BindingDB Entry DOI: 10.7270/Q2HD7V9F
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	6.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)				Bioorg Med Chem Lett 9: 481-6 (1999) BindingDB Entry DOI: 10.7270/Q26Q20F9
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	9.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)				J Med Chem 39: 3539-46 (1996) Article DOI: 10.1021/jm9508292 BindingDB Entry DOI: 10.7270/Q2JM28RQ
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)				J Med Chem 42: 118-34 (1999) Article DOI: 10.1021/jm980429p BindingDB Entry DOI: 10.7270/Q2K35VBN
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against bovine phenylethanolamine N-methyl-transferase				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).				J Med Chem 42: 4351-61 (1999) BindingDB Entry DOI: 10.7270/Q2X0667W
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl transferase				J Med Chem 42: 1982-90 (1999) Article DOI: 10.1021/jm9807252 BindingDB Entry DOI: 10.7270/Q2959GR6
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Binding affinity of the compound to phenylethanolamine N-methyltransferase(PNMT) in bovine				J Med Chem 31: 169-71 (1988) BindingDB Entry DOI: 10.7270/Q23J3BZW
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro				J Med Chem 42: 3315-23 (1999) Article DOI: 10.1021/jm980734a BindingDB Entry DOI: 10.7270/Q2513XD6
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)				J Med Chem 31: 824-30 (1988) BindingDB Entry DOI: 10.7270/Q22N518P
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibition of phenylethanolamine N-methyl-transferase (PNMT)				J Med Chem 31: 433-44 (1988) BindingDB Entry DOI: 10.7270/Q2NG4R6N
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.				J Med Chem 30: 2208-16 (1988) BindingDB Entry DOI: 10.7270/Q2CC119N
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas Curated by ChEMBL					Assay Description Compounds were tested for inhibition against human liver Monoamine oxidase B (competitive inhibition was observed)				J Med Chem 33: 147-52 (1990) BindingDB Entry DOI: 10.7270/Q26110X9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Polish Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]-8-OH-DPAT				J Med Chem 39: 1125-9 (1996) Article DOI: 10.1021/jm950662c BindingDB Entry DOI: 10.7270/Q21Z43H2
					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	2.10E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas Curated by ChEMBL					Assay Description Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)				J Med Chem 33: 147-52 (1990) BindingDB Entry DOI: 10.7270/Q26110X9
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT) (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.70E+7	-1.88	n/a	n/a	n/a	n/a	n/a	8.6	37
Utrecht University					Assay Description Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...				Biochemistry 55: 5307-15 (2016) Article DOI: 10.1021/acs.biochem.6b00733 BindingDB Entry DOI: 10.7270/Q2H130TH
					More data for this Ligand-Target Pair
CD44 antigen (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.90E+6	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay				J Med Chem 57: 2714-25 (2014) Article DOI: 10.1021/jm5000276 BindingDB Entry DOI: 10.7270/Q2MG7R2P
					More data for this Ligand-Target Pair				3D Structure (crystal)
CD44 antigen (Mus musculus)	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.12E+7	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay				J Med Chem 57: 2714-25 (2014) Article DOI: 10.1021/jm5000276 BindingDB Entry DOI: 10.7270/Q2MG7R2P
					More data for this Ligand-Target Pair				3D Structure (crystal)
CD44 antigen (Homo sapiens (Human))	BDBM13016 (1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...) Show SMILES C1Cc2ccccc2CN1 Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.70E+7	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay				J Med Chem 57: 2714-25 (2014) Article DOI: 10.1021/jm5000276 BindingDB Entry DOI: 10.7270/Q2MG7R2P
					More data for this Ligand-Target Pair				3D Structure (crystal)